MMsINC Database Search


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MMsINC code: MMs00504713

Type: Neutral
Formula: C₁₆H₁₃N₂S₂+

SMILES:

s1cccc1-c1[nH+]c2c(n1Cc1sccc1)cccc2

InChI:

InChI=1/C16H12N2S2/c1-2-7-14-13(6-1)17-16(15-8-4-10-20-15)18(14)11-12-5-3-9-19-12/h1-10H,11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2634 kcal/mol

Physical Properties
Molecular Weight: 297.426 g/mol	logS: -5.55698	SlogP: 4.5601	Reactive groups: 0

Topological Properties
Globularity: 0.147553	Sterimol/B1: 3.1349	Sterimol/B2: 4.13366	Sterimol/B3: 4.34707
Sterimol/B4: 5.95954	Sterimol/L: 12.7944

Surface and Volume Properties
Accessible surface: 494.957	Positive charged surface: 262.089	Negative charged surface: 232.867	Volume: 277.25
Hydrophobic surface: 448.826	Hydrophilic surface: 46.131

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00504714
CHEMBLOCK-ZINC00462534